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Issues and
Controversy: Measurement of Crystalline Silica
Appendix

Computer Programs
for
Peak Analysis
and
Quantification

This information is taken from Smith and Gorter (1991). For addresses of authors, readers are directed to
this reference.

Table A1: CODES USED IN THE PROGRAM LISTS
PROGRAM LANGUAGE

A

ASSEMBLY

GWB

GW Basic

Alg

ALGOL

P

PASCAL

B

BASIC

QB

QUICK BASIC

C

C

TB

TURBO BASIC

F

FORTRAN IV, 77, ANSI

TC

TURBO C

GFA

ATARI

TP

TURBO PASCAL

COMPUTER TYPE

MF

Main Frames:

CDC, Cray, IBM, PDP, VAX

PC

Personal Computer:

IBM, MAC

TS

Time-Sharing

O

Other Types

ENCORE, FACOM, PRIME

DISTRIBUTION FORM OF PROGRAM CODES

S

Source Code

E

Execution Codes Only

EK

Key Required to Run

EP

Execution Codes Only with Permission
of Philips Netherlands

COSTS AND CONDITIONS FOR DISTRIBUTION OF CODES

C

Commercial Product

F

Free

L

Lease and Fee

$

Small Fee <$100

$$

Large Fee >$100

FL

Free for noncommercial users, Lease
and Fee for commercial users

TYPE OF DOCUMENTATION

DF

Machine-Readable Documentation

M

Manual

N

No documentation

R

Reference

PROGRAMS SUPPORT

A

Author support

N

No support

blank

No indication

PROGRAM SOURCES

PEB

Program is available from the Powder Diffraction
Software Exchange Bank of the Dutch Association
of Crystallographers.

*

Source address or reference not available

OLD

An old program available from many sources

Table A2 PROFILE FITTING - DECOMPOSITION

Computer

Program

Lang.

MF

PC

Form

Cost

Supp.

Doc.

Source

ABFfit

F,P

+

+

E

$$

A

M

Antoniadis
et al.

AUTOPEAK

F

+

-

S

F

A

DF

RAL

CUVFIT

+

-

Wang et al.

DIFFRACT-T/FIT

F,A

-

+

E

C

A

M

SOCABIM

DOREES

F,P

+

-

E

$$

A

DF

Jansen

FIT

TC

-

+

E

F

A

R

Petkov-
Bakaltchev/PEB

KET, KETA

F

-

+

E

$$

A

M

Vladimiz

LAT1

F

+

-

S

F

A

R

Tran

LSQPROF

F,P

+

-

E

$$

A

DF

Jansen

MicroSHADOW

F

-

+

EK

C

A

M

QJohnson

PEAK

F

+

+

E

$$

A

M

GUFI

Pi'oPiliPa'a

F

+

-

S

F

A

M

Jones

POWDER

Rossel/Scott

POWDERPATTERN

F

+

-

S

F

R

Hubbard/Pyrros

PROFAN

F

+

-

S

$

A

R

Will et al.

PROFAN/PC

TP

-

+

S

F

A

R

Merz et al.

PROFIT

F

+

+

S

$$

A

M

Sonneveld/
Langford

PRO-FIT

F

+

-

S

F

A

R

Toraya/PEB

REGION

F

+

-

S

Hubbard/Pyrros

SCRAP

F

+

-

Cooper

SHADOW

F

+

-

S

F

A

DF

SHoward/PEB

TOFMANY

F

+

-

S

F

A

DF

IPNS

TXTPVGT

TP

-

+

S

$

A

DF

Bourniquel et al.

XRAYL

F

+

-

S

F

A

Zhang/ Hubbard

Table A3 PROFILE FITTING - FULL PATTERN

Computer

Program

Lang.

MF

PC

Form

Cost

Supp.

Doc.

Source

ALLHKL

F

+

-

S

F

A

DF

Pawley

EDINP

F

+

-

E

$

A

R

Pawley

FINAX

F

+

-

S

$

A

R

Hovestreydt

FULLPROF

F

+

+

E

F

A

DF

Rodriguez-Carvajal

POWLS

F

+

+

S

$$

A

M

Will

PROFIT

F

-

+

S

F

N

M

Scott

WPPF

F

+

-

S

F

A

DF

Toraya

With the availability of accurate digitized diffraction traces, peak analysis is becoming a very popular
option for locating peaks and for determining the profile parameters. The terminology of profile analysis is
confusing for diffractionists who are starting this type of analysis. The programs in this section are
correctly classified as decomposition programs. Each of these programs uses a predetermined profile either
defined analytically or "learned" from an isolated peak to fit all the other peaks in the pattern including the
a2 component. This procedure is to be distinguished from deconvolution which is a Fourier analysis of the
peak shape. There are several ways to approach the problem of decomposition.

First, the peaks can all be considered as independent, and each profile can be fit using free parameters.
Usually, the profile shape is fixed and the parameters of peak intensity, profile half-width, and peak
position are varied. The relative positions of the
α1 and the
α2 components are known, and their intensity ratios are fixed at 0.5. Where there is a mixture of phases, the peak shape may vary among the phases. If
crystallite size is a factor and the crystallite shape is non-spherical, the half-width may vary within the
peaks of the same phase. It should be apparent from this discussion that no single program can be
optimized for all these options.

The programs listed under the heading "Profile Fitting - Decomposition" differ from the ones listed
under "Profile Fitting - Full Pattern" in the way the peaks are treated. In the former category, each peak is
generally considered as independent of the other peaks even in a cluster, and usually only a limited range
of the pattern is considered during each application of the program. In the latter category, all the peaks (or
a large number) in the pattern are considered at one time. If the sample is single phase, all the peak
positions are related, and the program should constrain the peak locations to those compatible with a unit
cell. Usually, the profile shape is also constrained. The purpose of this approach is to resolve individual
peaks, so that the intensities can be determined. The single goal of this approach is to obtain intensities for
crystal structure analysis. These intensities can then be used with the usual single-crystal analysis programs which employ direct methods and Patterson analysis. All the programs in this section operate on the full
pattern to provide individual intensities.

Table A4 QUANITATIVE ANALYSIS

Computer

Program

Lang.

MF

PC

Form

Cost

Supp.

Doc.

Source

ARCOQUANT

F

+

-

S

$$

A

DF

DSmith

DBW-4.1

F

+

-

S

F

A

M

Bish/SHoward

DBW3.2S

F

+

-

S

F

A

M

Young

DBW3.2 (Mod. PEB)

F

+

-

S

F

A

M

Wiles-Young/PEB

FAZAN

F,P

-

+

S

$$

A

DF

Burova et al.

GMQUANT

F

+

-

S

F

A

DF

DSmith/PEB

HOWARD-2.0

F

+

-

S

F

A

M

SHoward

LSQX

F

+

+

C

A

N

Vonk

MicroQUANT

F

-

+

EK

C

A

M

QJohnson

++PADS++

F

-

+

E

C

A

WASSERMANN

PC/PEAKS

C

-

+

S

C

A

M

Hill/Foxworthy

PC/QXRD

F

-

+

S

$$

A

M

Hill

PFLS

F

+

-

S

F

A

R

Toraya

PLUVA

F

+

-

$$

A

DF

Schenk

QPDA

F

+

-

E

F

A

M

Hill/Madsen

QUANT85

F

+

-

S

F

A

M

Hubbard/Snyder

RIMPAC

GWB

-

+

E

$$

A

M

Davis

SIROQUANT

F

-

+

E

C

A

M

Taylor

Quantitative phase analysis by X-ray powder diffraction is one of the few techniques which is
truly phase sensitive rather than element sensitive. The first applications followed the
development of the theory by Alexander and Klug (1948). Although the technique was applied
effectively to some special problems, the data collection was laborious and limited the general
application of the method. When the APD became the data collector, the data was easier to
analyze, and the technique saw enhanced use in the 1980's which has continued to the present
time.

There are basically three ways of doing quantitative analysis at the present time. One technique
uses integrated intensities (areas) of individual peaks for each of the phases in the mixture if
peaks are resolvable and clusters of peaks when they are not. With the raw data in digitized form,
it is easy to integrate the desired diffraction ranges for the calculation. QUANT85, PC/PEAKS,
MicroQUANT and RIMPAC use this approach. GMQUANT and ARCOQUANT use the full
diffraction trace with a reference database of digitized traces of reference patterns. The other
programs are Rietveld programs modified to emphasize the quantification of phases in a mixture
by adjusting the pattern scale factors for absorption effects. All these approaches are effective if
the sample preparation problems can be overcome.